CID 42607888

Pinocembrin 7-o-benzoate

Structural Information

Molecular Formula
C22H16O5
SMILES
C1C(OC2=CC(=CC(=C2C1=O)O)OC(=O)C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C22H16O5/c23-17-11-16(26-22(25)15-9-5-2-6-10-15)12-20-21(17)18(24)13-19(27-20)14-7-3-1-4-8-14/h1-12,19,23H,13H2
InChIKey
FQYXLHNQZRKBPK-UHFFFAOYSA-N
Compound name
(5-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl) benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.09976 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.10704 182.9
[M+Na]+ 383.08898 189.6
[M-H]- 359.09248 192.7
[M+NH4]+ 378.13358 193.6
[M+K]+ 399.06292 186.3
[M+H-H2O]+ 343.09702 173.1
[M+HCOO]- 405.09796 200.3
[M+CH3COO]- 419.11361 193.0
[M+Na-2H]- 381.07443 186.5
[M]+ 360.09921 183.1
[M]- 360.10031 183.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.